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Y3Ga7Co2

Alexandria ALEX

Alex-ID: agm024593054 · Space group: R-3m (#166)

Basic Information

Formula
Y3Ga7Co2
Alex-ID
agm024593054
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
214.77
ų
Cell a
8.9535
Å
Cell b
8.9535
Å
Cell c
8.9535
Å
α angle
35.36
°
β angle
35.36
°
γ angle
35.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ga7Co2
Y
3.00 · 25.0%
Ga
7.00 · 58.3%
Co
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0986
eV/atom
Formation energy
-0.4687
eV/atom
Corrected total energy
-60.4663
eV
Raw total energy
-60.4663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6347
Total magnetisation
1.4838
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Y2(Ga3Co)3 Y2Ga5Co3 YGa2

Computed at

2025-05-15 21:19:48

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024593054).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm024593054
data_agm024593054
_cell_length_a     8.95350
_cell_length_b     8.95350
_cell_length_c     8.95350
_cell_angle_alpha  35.36034
_cell_angle_beta   35.36034
_cell_angle_gamma  35.36034
_cell_volume       214.76944
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.14414 0.14414 0.14414 1.00000
  Y3 Y 0.85586 0.85586 0.85586 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.06692 0.58059 0.58059 1.00000
  Ga3 Ga 0.58059 0.58059 0.06692 1.00000
  Ga4 Ga 0.58059 0.06692 0.58059 1.00000
  Ga5 Ga 0.93308 0.41941 0.41941 1.00000
  Ga6 Ga 0.41941 0.93308 0.41941 1.00000
  Ga7 Ga 0.41941 0.41941 0.93308 1.00000
  Co1 Co 0.33698 0.33698 0.33698 1.00000
  Co2 Co 0.66302 0.66302 0.66302 1.00000
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